(3S,4R)-4-phenyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 581832
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)NCCC)c1ccccc1)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-8-20-19-21-9-14(10-22-19)11-23-12-16(17(13-23)18(24)25)15-6-4-3-5-7-15/h3-7,9-10,16-17H,2,8,11-13H2,1H3,(H,24,25)(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: FEJUBWPVUQBZHR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0052865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42596155
• LogD (pH = 7.4): -0.433358
• Log P: -0.4254074
• 摩尔折射率: 98.8709 cm^3
• 极化性: 37.15075 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.56
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7